#!/usr/bin/python
# -*- coding: utf-8 -*-

import sys, fileinput
from math import pi, sqrt
from collections import Counter
from rdkit import Chem

params = (('B30', 7.61, 2.91),
          ('Br10', 27.52, 8.44),
          ('C10', 14.68, 2.32),
          ('C20', 9.89, 4.01),
          ('C21', 22.77, 4.58),
          ('C30', -0.00, 3.15),
          ('C30a', -0.00, 3.48),
          ('C31', 13.23, 4.65),
          ('C31a', 13.23, 4.46),
          ('C32', 27.17, 5.38),
          ('C40', -8.40, 2.60),
          ('C41', 4.46, 3.48),
          ('C42', 16.57, 4.60),
          ('C43', 29.58, 5.74),
          ('Cl10', 24.74, 5.87),
          ('F10', 17.63, 1.06),
          ('Ge40', 9.36, 8.54),
          ('I10', 35.64, 13.75),
          ('N10', 14.09, 1.55),
          ('N20', 7.42, 2.60),
          ('N20a', 7.42, 2.44),
          ('N21', 18.14, 3.55),
          ('N30', -3.08, 2.89),
          ('N30a', -3.08, 2.85),
          ('N31', 7.74, 3.69),
          ('N31a', 7.74, 3.72),
          ('N32', 17.81, 4.60),
          ('N43', 5.36, 8.02),
          ('O10', 14.89, 1.84),
          ('O20', 6.25, 1.55),
          ('O20a', 6.25, 0.71),
          ('O21', 11.78, 2.51),
          ('P30', 10.42, 7.41),
          ('P40', -1.94, 4.98),
          ('P41', 10.06, 5.41),
          ('R5', 9.41, None),
          ('R6', 6.89, None),
          ('R<5', 10.89, None),
          ('R>6', 3.75, None),
          ('S10', 25.92, 10.60),
          ('S20', 14.90, 8.22),
          ('S20a', 14.90, 7.05),
          ('S21', 26.14, 8.71),
          ('S30', 5.58, 7.28),
          ('S40', -3.74, 5.12),
          ('Se20', 19.00, 11.53),
          ('Se20a', 19.00, 9.43),
          ('Si40', 9.28, 6.38),
          ('Si41', 23.35, 7.85),
          ('Sn40', 14.47, 14.90),
          ('Ti40', 6.09, 14.66),
          ('aromat', 1.82, None))

vi = dict((p[0], p[1]) for p in params)
ri = dict((p[0], p[2]) for p in params)

def get_atom_code(atom):
    """ return an atom code consistent with the keys of the 'Vinc' dictionary """ 
    # be careful to take into account nD = number of deuterium atoms !
    nD = len([x for x in atom.GetNeighbors() if x.GetMass()>2 and x.GetSymbol()=='H'])
    if nD > 0:
        print('nD %u %s' %(nD, arg))
    code = atom.GetSymbol() + str(atom.GetTotalDegree()) + str(atom.GetTotalNumHs()+nD)
    code += 'a'*int(atom.GetIsAromatic())
    return code

def get_ring_descriptors(mol, maxi=6, mini=5):
    """ return dict of ring descriptors for molecule provided as input """
    dic = Counter()
    ri = mol.GetRingInfo()
    for ring in ri.AtomRings():
        size = len(ring)
        if size > maxi:
            label = 'R>'+str(maxi)
        elif size < mini:
            label = 'R<'+str(mini)
        else:
            label = 'R%u' %len(ring)
        dic[label] += 1
        # contribute also +1 aromatic ring ?
        atoms = [mol.GetAtomWithIdx(i) for i in ring]
        if all(at.GetIsAromatic() for at in atoms):
            dic['aromat'] += 1
    return dic

if __name__ == "__main__":
    for smi in fileinput.input():
        mol = Chem.MolFromSmiles(smi)
        atoms = Counter(get_atom_code(atom) for atom in mol.GetAtoms())
        missing_atoms = set(atoms) - set(vi)
        if missing_atoms:
            print('Undefined atom parameters: %s' %' '.join(sorted(missing_atoms)))
            continue
        rings = get_ring_descriptors(mol)
        Vm = sum([atoms[k]*vi[k] for k in atoms])   # atoms contribution
        Vm += sum([rings[k]*vi[k] for k in rings])  # rings contribution
        RD = sum([atoms[k]*ri[k] for k in atoms])   # molar refraction
        nD = ((Vm+2*RD)/(Vm-RD))**0.5
        print('%.2f,%.4f' %(Vm, nD))